9-(cyclopropylmethyl)-1-methyl-4-(1-methylpiperidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 583744
• 分子式: C20H36N4O
• 平均质量: 348.52604
• 单一同位素质量: 348.28891179
• SMILES: N1(C(=O)CCC2(N(CCN(C2)C2CCN(CC2)C)C)CC1)CC1CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H36N4O/c1-21-10-6-18(7-11-21)24-14-13-22(2)20(16-24)8-5-19(25)23(12-9-20)15-17-3-4-17/h17-18H,3-16H2,1-2H3
• InChIKey: SJRFQKQFDCDCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(1-methylpiperidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(1-methylpiperidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-(1-methylpiperidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.794298
• LogD (pH = 7.4): -2.7440076
• Log P: 0.3607098
• 摩尔折射率: 103.0421 cm^3
• 极化性: 40.441574 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.8
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 3